|XCMS: processing mass spectrometry data for metabolite profiling using nonlinear peak alignment, matching, and identification|
CA Smith, EJ Want, G O'Maille, R Abagyan, G Siuzdak
Analytical chemistry 78 (3), 779-787, 2006
|Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists|
B Wu, EYT Chien, CD Mol, G Fenalti, W Liu, V Katritch, R Abagyan, ...
Science 330 (6007), 1066-1071, 2010
|METLIN: a metabolite mass spectral database|
CA Smith, G O'Maille, EJ Want, C Qin, SA Trauger, TR Brandon, ...
Therapeutic drug monitoring 27 (6), 747-751, 2005
|ICM—a new method for protein modeling and design: applications to docking and structure prediction from the distorted native conformation|
R Abagyan, M Totrov, D Kuznetsov
Journal of computational chemistry 15 (5), 488-506, 1994
|Sirtuin 2 inhibitors rescue α-synuclein-mediated toxicity in models of Parkinson's disease|
TF Outeiro, E Kontopoulos, SM Altmann, I Kufareva, KE Strathearn, ...
science 317 (5837), 516-519, 2007
|Biased probability Monte Carlo conformational searches and electrostatic calculations for peptides and proteins|
R Abagyan, M Totrov
Journal of molecular biology 235 (3), 983-1002, 1994
|Structure of the human histamine H 1 receptor complex with doxepin|
T Shimamura, M Shiroishi, S Weyand, H Tsujimoto, G Winter, V Katritch, ...
Nature 475 (7354), 65-70, 2011
|Virtual ligand screening of the p300/CBP histone acetyltransferase: identification of a selective small molecule inhibitor|
EM Bowers, G Yan, C Mukherjee, A Orry, L Wang, MA Holbert, NT Crump, ...
Chemistry & biology 17 (5), 471-482, 2010
|Flexible ligand docking to multiple receptor conformations: a practical alternative|
M Totrov, R Abagyan
Current opinion in structural biology 18 (2), 178-184, 2008
|Flexible protein–ligand docking by global energy optimization in internal coordinates|
M Totrov, R Abagyan
Proteins: Structure, Function, and Bioinformatics 29 (S1), 215-220, 1997
|Protein flexibility in ligand docking and virtual screening to protein kinases|
CN Cavasotto, RA Abagyan
Journal of molecular biology 337 (1), 209-225, 2004
|High-throughput docking for lead generation|
R Abagyan, M Totrov
Current opinion in chemical biology 5 (4), 375-382, 2001
|Comparative study of several algorithms for flexible ligand docking|
BD Bursulaya, M Totrov, R Abagyan, CL Brooks
Journal of computer-aided molecular design 17 (11), 755-763, 2003
|Pocketome via comprehensive identification and classification of ligand binding envelopes|
J An, M Totrov, R Abagyan
Molecular & Cellular Proteomics 4 (6), 752-761, 2005
|Identification and analysis of PH domain‐containing targets of phosphatidylinositol 3‐kinase using a novel in vivo assay in yeast|
SJ Isakoff, T Cardozo, J Andreev, Z Li, KM Ferguson, R Abagyan, ...
The EMBO journal 17 (18), 5374-5387, 1998
|Conserved Binding Mode of Human β2 Adrenergic Receptor Inverse Agonists and Antagonist Revealed by X-ray Crystallography|
D Wacker, G Fenalti, MA Brown, V Katritch, R Abagyan, V Cherezov, ...
Journal of the American Chemical Society 132 (33), 11443-11445, 2010
|Representing receptor flexibility in ligand docking through relevant normal modes|
CN Cavasotto, JA Kovacs, RA Abagyan
Journal of the American Chemical Society 127 (26), 9632-9640, 2005
|Status of GPCR modeling and docking as reflected by community-wide GPCR Dock 2010 assessment|
I Kufareva, M Rueda, V Katritch, G Dock, RC Stevens, R Abagyan
Structure 19 (8), 1108-1126, 2011
|Novel anchorage of GluR2/3 to the postsynaptic density by the AMPA receptor–binding protein ABP|
S Srivastava, P Osten, FS Vilim, L Khatri, G Inman, B States, C Daly, ...
Neuron 21 (3), 581-591, 1998
|The hydration of globular proteins as derived from volume and compressibility measurements: cross correlating thermodynamic and structural data|
TV Chalikian, M Totrov, R Abagyan, KJ Breslauer
Journal of molecular biology 260 (4), 588-603, 1996